Gaussian 09 GINC-KIMIK2077 CBGUSER 000035498 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.97829999999993 0 1 AuxInfo=1/0/N:10,11,9,1,2,8,5,4,3,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:11ClClN2N2N2N2N2N1C3C3C3/rB:;;;;;s6;s7;s3s4s6;s1s4s5;s2s3s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2363.inp" -scrdir="/scratch/" chk=000035498.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035498 1 2 3 4 5 6 7 8 9 10 11 35 35 14 14 14 14 14 14 12 12 12 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 3 3 2 2 2 2 2 2 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 4 5 5 6 6 7 10 11 9 11 9 10 10 11 7 9 8 1.7082 1.7083 1.3427 1.3428 1.3429 1.3427 1.3428 1.3426 1.2516 1.3958 1.1413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 9 9 10 7 3 3 4 1 1 4 2 2 3 3 4 5 6 9 9 9 10 10 10 11 11 11 11 10 11 9 4 6 6 4 5 5 3 5 5 113.3646 113.3655 113.37 112.9476 126.6311 116.6822 116.6866 116.6692 116.6987 126.6321 116.684 116.6793 126.6367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A14 A15 6 6 7 7 8 8 1 1 -1 -2 179.813 estimate D2E/DX2|estimate D2E/DX2 180.1598 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 11 11 9 9 10 10 9 9 11 11 10 10 7 7 3 3 3 3 4 4 4 4 5 5 5 5 6 6 9 9 11 11 9 9 10 10 10 10 11 11 9 9 4 6 2 5 3 6 1 5 1 4 2 3 3 4 -0.012 179.9556 -179.9564 0.016 0.0075 -179.9601 -179.9985 -0.0061 -179.9982 0.0094 179.9575 -0.0148 90.0295 -89.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 50 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14090 LenC2= 2469 LenP2D= 8563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.95D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01392 0.02297 0.02438 0.02498 0.02881 0.04587 0.06426 0.06969 0.09595 0.11256 0.20756 0.24738 0.24983 0.25025 0.25065 0.26170 0.30739 0.34914 0.46589 0.50746 0.51816 0.53426 0.55966 0.56781 0.57466 0.63187 1.33598 RFO step: Lambda=-1.28792613D-06. 1 2 3 0.00177973 0.00000312 0.00000000 0.00000259 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3.38725 3.38413 2.58561 2.55098 2.60290 2.55280 2.56523 2.57170 2.41866 2.65316 2.22007 1.98471 1.98782 1.97909 2.06498 2.18700 2.01042 2.08575 2.03746 2.03496 2.21076 2.03599 2.03021 2.21698 3.34459 3.14282 -0.00133 -3.13904 3.14049 0.00138 0.00050 3.13805 3.13951 0.00048 -3.13950 -0.00046 -3.13969 -0.00057 3.13826 0.00031 -0.00002 -0.00001 -0.00011 -0.00002 -0.00024 0.00005 -0.00021 -0.00011 -0.00017 0.00003 0.00046 -0.00016 -0.00011 -0.00008 -0.00008 0.00016 -0.00008 -0.00009 -0.00006 -0.00001 0.00007 -0.00006 -0.00005 0.00011 0.00007 -0.00006 0.00012 -0.00009 0.00006 -0.00011 -0.00004 0.00017 0.00011 -0.00006 -0.00010 0.00006 -0.00014 0.00003 0.00012 -0.00007 0.00033 0.00029 -0.00037 -0.00007 -0.00011 -0.00012 -0.00002 -0.00014 0.00084 0.00030 0.00011 -0.00017 -0.00027 -0.00020 -0.00141 0.00029 -0.00046 0.00016 -0.00003 -0.00017 0.00020 -0.00010 -0.00005 0.00015 0.00025 -0.00006 0.00085 -0.00170 0.00030 -0.00094 -0.00029 0.00236 0.00054 -0.00031 -0.00060 0.00025 -0.00080 0.00044 0.00124 -0.00115 -0.00009 -0.00002 0.00044 -0.00002 -0.00022 0.00014 -0.00039 -0.00006 -0.00154 -0.00053 0.00021 -0.00044 -0.00012 -0.00016 0.00215 0.00017 0.00044 -0.00061 -0.00028 0.00011 0.00018 -0.00017 -0.00020 0.00037 0.00117 -0.00174 0.00135 0.00005 0.00068 -0.00132 -0.00005 0.00131 0.00270 -0.00158 -0.00266 0.00162 -0.00202 -0.00002 0.00067 -0.00055 0.00024 0.00027 0.00007 -0.00008 -0.00034 0.00002 -0.00041 -0.00020 -0.00070 -0.00023 0.00032 -0.00061 -0.00039 -0.00037 0.00075 0.00047 -0.00002 -0.00044 -0.00031 -0.00006 0.00038 -0.00027 -0.00025 0.00052 0.00142 -0.00180 0.00220 -0.00165 0.00097 -0.00227 -0.00034 0.00367 0.00324 -0.00190 -0.00326 0.00187 -0.00281 0.00042 0.00191 -0.00171 3.38749 3.38439 2.58568 2.55090 2.60257 2.55281 2.56482 2.57149 2.41797 2.65292 2.22039 1.98410 1.98743 1.97873 2.06573 2.18747 2.01040 2.08531 2.03715 2.03490 2.21114 2.03572 2.02996 2.21750 3.34601 3.14102 0.00088 -3.14069 3.14147 -0.00089 0.00016 -3.14146 -3.14043 -0.00142 3.14043 0.00142 3.14069 -0.00015 3.14017 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000126 0.005620 0.001780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.019542e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 4 5 5 6 6 7 10 11 9 11 9 10 10 11 7 9 8 1.7925 1.7908 1.3682 1.3499 1.3774 1.3509 1.3575 1.3609 1.2799 1.404 1.1748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 9 9 10 7 3 3 4 1 1 4 2 2 3 3 4 5 6 9 9 9 10 10 10 11 11 11 11 10 11 9 4 6 6 4 5 5 3 5 5 113.7157 113.8935 113.3937 118.3146 125.3061 115.1887 119.5048 116.7378 116.5948 126.6672 116.6535 116.3227 127.0237 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A14 6 7 8 1 -1 191.6307 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 11 11 9 9 10 10 9 9 11 11 10 10 7 3 3 3 3 4 4 4 4 5 5 5 5 6 9 9 11 11 9 9 10 10 10 10 11 11 9 4 6 2 5 3 6 1 5 1 4 2 3 3 -0.0761 -179.8536 179.9369 0.079 0.0285 -180.2029 -180.1191 0.0274 180.1201 -0.0262 180.1093 -0.0324 179.8092 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 190.97829999999993 AuxInfo=1/0/N:10,11,9,1,2,8,5,4,3,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:11ClClN2N2N2N2N2N1C3C3C3/rB:;;;;;s6;s7;s3s4s6;s1s4s5;s2s3s5;/rC:;;;;;;;;;;; 0.000000 5.203000 0.000000 4.389318 2.604170 0.000000 2.603850 4.389290 2.399600 0.000000 2.604279 2.603940 2.399517 2.399502 0.000000 4.934790 4.934880 2.331185 2.331417 4.076871 0.000000 5.478412 5.479074 2.992146 2.992117 4.708467 1.251564 0.000000 6.153944 6.154864 3.856786 3.856718 5.470432 2.392817 1.141257 0.000000 3.820234 3.820267 1.342714 1.342924 2.681038 1.395833 2.208396 3.204141 0.000000 1.708232 3.820184 2.681086 1.342744 1.342773 3.522918 4.151919 4.933892 2.244257 0.000000 3.820282 1.708274 1.342842 2.681016 1.342638 3.522817 4.152012 4.934032 2.244152 2.244100 0.000000 0.8725260 0.6962165 0.4094155 -14.07468 -14.07195 -14.07194 -10.07628 -10.07627 -10.07600 -9.23479 -9.23475 -7.06045 -7.06044 -7.04746 -7.04745 -7.04490 -7.04489 -1.12047 -1.04146 -0.98230 -0.92929 -0.90983 -0.83754 -0.83587 -0.72217 -0.65303 -0.59189 -0.58930 -0.51788 -0.50121 -0.48572 -0.47885 -0.44878 -0.42285 -0.40179 -0.38565 -0.37000 -0.32351 -0.31410 -0.31387 -0.30394 -0.30358 -0.27885 -0.27540 -0.26920 -0.13437 -0.13215 -0.10967 -0.07034 -0.02636 0.00371 0.00956 0.05862 0.13240 0.15180 0.16091 0.17895 0.19466 0.20232 0.24209 0.25643 0.28305 0.29073 0.29113 0.30355 0.30590 0.34786 0.35519 0.35990 0.38781 0.40168 0.43658 0.44880 0.48098 0.48759 0.49593 0.49957 0.51490 0.52260 0.52784 0.56057 0.57632 0.59541 0.60949 0.64834 0.65872 0.67270 0.68053 0.68322 0.69809 0.70704 0.70903 0.73805 0.79029 0.80683 0.87716 0.90901 0.96941 1.10647 1.20838 1.22717 1.32260 1.34025 1.35107 1.42509 5.82289 5.83479 5.84269 5.85158 5.85941 5.86269 8.73624 8.87693 22.34106 22.36916 22.39350 31.16636 31.40168 31.43664 31.44913 31.48105 31.50886 217.64143 217.80331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75387 -100.75386 -14.20877 -14.12313 -14.09556 -14.07468 -14.07195 -14.07194 -10.07628 -10.07627 -10.07600 -9.23479 -9.23475 -7.06045 -7.06044 -7.04746 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74385 1.22398 0.97502 1.00903 1.10620 0.89207 1.79944 1.78797 1.80067 0.22663 0.22755 0.22715 0.89196 0.74576 0.90017 0.82446 0.59163 0.90408 0.74385 1.22398 0.97502 1.00903 1.10620 0.89208 1.79943 1.78798 1.80067 0.22664 0.22755 0.22715 0.89174 0.74595 0.90018 0.82416 0.59194 0.90412 1.15975 0.83025 0.89851 0.70321 0.97195 1.09813 0.87571 -0.03197 0.16322 0.24014 1.15975 0.83025 0.89851 0.70327 0.97200 1.09799 0.87574 -0.03184 0.16320 0.24018 1.15974 0.83028 0.89630 0.69552 1.13944 0.91327 0.89264 0.25025 -0.17446 0.26663 1.15959 0.83049 0.87817 0.73375 0.86731 1.13834 0.95069 -0.01506 0.30136 0.18040 1.15941 0.83064 0.89364 0.44587 1.02892 1.02210 0.99692 0.16669 0.29317 0.14131 1.16048 0.82948 0.96157 0.80434 0.85491 0.95595 0.86878 0.16910 0.22768 0.16462 1.17432 0.81417 0.78926 0.28915 0.88327 0.90184 0.79120 -0.01299 0.19882 0.21020 1.17432 0.81421 0.78868 0.43374 0.89307 0.88593 0.80798 0.18913 0.06047 0.21110 1.17432 0.81421 0.78868 0.43376 0.89307 0.88594 0.80797 0.18905 0.06056 0.21107 -0.3748 -0.0004 0.2718 0.4630 -80.1116 -77.5505 -75.6768 0.0000 0.5271 -0.0003 -2.3320 0.2292 2.1028 0.0000 0.5271 -0.0003 93.4356 0.0031 -11.0826 19.1495 0.0144 -17.5261 19.9738 0.0055 0.9453 0.0016 -1810.5432 -1224.4451 -162.8544 0.0188 -17.4357 0.0487 -0.0111 23.9813 0.0022 -465.1593 -341.8991 -235.3960 0.0103 5.1151 0.0113 0 0 0 0 0 0 0 0 0 0 0 190.97829999999993 AuxInfo=1/0/N:10,11,9,1,2,8,5,4,3,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:11ClClN2N2N2N2N2N1C3C3C3/rB:;;;;;s6;s7;s3s4s6;s1s4s5;s2s3s5;/rC:;;;;;;;;;;; 0.000000 5.367643 0.000000 4.510344 2.682937 0.000000 2.686370 4.500297 2.438795 0.000000 2.689639 2.687060 2.426246 2.420270 0.000000 5.088918 5.021575 2.340606 2.402756 4.128157 0.000000 5.200389 6.180655 3.509764 2.690388 4.889523 1.279902 0.000000 5.773821 7.337899 4.676643 3.542020 5.884930 2.442102 1.174810 0.000000 3.943712 3.930655 1.368244 1.377397 2.724749 1.403989 2.305208 3.428956 0.000000 1.792454 3.922433 2.717910 1.350881 1.357460 3.588938 4.034276 4.883561 2.286790 0.000000 3.927358 1.790802 1.349920 2.709550 1.360882 3.546230 4.579955 5.701035 2.275987 2.271929 0.000000 0.9566730 0.5959861 0.3672181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 119 119 119 119 119 MxSgAt= 11 MxSgA2= 11. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14090 LenC2= 2447 LenP2D= 8432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.26D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 120 120 120 120 120 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1361.88385281634 -1361.82418040572 0.059672410613 -1362.09618377118 -0.272003365459 -1362.08829163311 0.007892138077 -1362.09730264099 -0.009011007880 -1362.09968353799 -0.002380897003 -1362.10020501537 -0.000521477382 -1362.10023228385 -0.000027268479 -1362.10023419106 -0.000001907212 -1362.10017127022 0.000062920846 -1362.10017122717 0.000000043047 -1362.10017104734 0.000000179830 -1362.10017129858 -0.000000251237 -1362.10017149455 -0.000000195972 -1362.10017149916 -0.000000004607 -1362.10017149918 -0.000000000027 -1362.10017149921 -0.000000000026 -1362.10017149921 -0.000000000001 -1362.10017150 18 1.358711101789e+03 -4.646318487058e+03 1.210781077496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103841. IVT= 67712 IEndB= 67712 NGot= 402653184 MDV= 370573472 LenX= 370573472 LenY= 370557155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47458284e-01 -1.56404686e-04 1.06945379e-01 1 2 3 4 5 6 7 8 9 10 11 17 17 7 7 7 7 7 7 6 6 6 -0.019558746 -0.034788871 0.005714605 -0.019520180 0.034792247 0.005712888 0.000986799 0.012460077 -0.001743771 0.001138835 -0.012321455 -0.001806680 -0.009854466 -0.000103496 0.002738994 0.014930102 -0.000005334 -0.020389192 -0.034266726 0.000012690 -0.040885958 0.059117877 -0.000019196 0.060416365 -0.000698962 -0.000105109 -0.005522714 0.003857846 0.007504929 -0.002086947 0.003867622 -0.007426482 -0.002147591 0.060416365 0.020947811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1362.13258634288 -1362.13263069104 -0.000044348162 -1362.13262681405 0.000003876985 -1362.13263225793 -0.000005443875 -1362.13263225338 0.000000004549 -1362.13263240724 -0.000000153860 -1362.13263242103 -0.000000013792 -1362.13263242239 -0.000000001355 -1362.13263242249 -0.000000000101 -1362.13263242250 -0.000000000012 -1362.13263242 10 1.357827804050e+03 -4.607940622664e+03 1.192315030187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103841. IVT= 67712 IEndB= 67712 NGot= 402653184 MDV= 370573472 LenX= 370573472 LenY= 370557155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.746800 -100.744817 -14.219506 -14.147419 -14.121092 -14.075100 -14.072591 -14.072444 -10.083475 -10.078786 -10.077171 -9.225707 -9.223731 -7.051959 -7.049988 -7.038280 -7.036347 -7.036282 -7.034249 -1.110648 -1.024288 -0.973605 -0.911037 -0.895239 -0.813563 -0.809943 -0.725842 -0.647331 -0.592514 -0.575657 -0.513816 -0.497885 -0.471847 -0.471591 -0.440222 -0.431562 -0.385431 -0.383711 -0.368247 -0.326098 -0.310341 -0.304564 -0.303796 -0.297504 -0.282514 -0.276582 -0.271167 -0.147191 -0.136330 -0.130693 -0.075576 -0.061031 -0.027771 0.011195 0.036434 0.113833 0.142286 0.144444 0.177107 0.191248 0.208888 0.241323 0.249384 0.276518 0.290286 0.290507 0.302233 0.310402 0.335046 0.350004 0.369781 0.379591 0.379867 0.404414 0.431835 0.478770 0.481369 0.492072 0.497888 0.515951 0.529080 0.534908 0.549032 0.564437 0.607747 0.615098 0.637397 0.655542 0.664689 0.681455 0.685282 0.692846 0.702369 0.721791 0.745401 0.756823 0.787204 0.884351 0.961486 0.974193 1.103390 1.133943 1.273396 1.292836 1.335057 1.342913 1.432201 5.829810 5.842341 5.849863 5.859485 5.864839 5.869940 8.712792 8.848616 22.325409 22.362678 22.366469 31.114777 31.414318 31.438122 31.443873 31.455744 31.468854 217.606560 217.763044 137.016758 137.016757 22.041895 22.048029 22.046060 22.044787 22.044941 22.044795 15.956859 15.956859 15.956856 21.398189 21.398175 20.478268 20.478236 20.497090 20.497031 20.499318 20.499387 2.404493 1.864578 2.180563 2.151224 2.191475 2.770286 2.858765 2.083086 2.359382 2.107416 1.780875 1.564402 1.890418 1.335930 2.166288 2.220832 2.242526 1.564609 1.544615 2.166507 2.062740 2.329827 2.356752 2.433673 2.271943 1.908905 2.084100 2.097402 2.098634 2.395940 2.032764 2.399626 3.149336 3.052594 2.439938 3.156196 2.402678 1.784989 2.212428 2.119701 1.174054 1.332125 2.020440 1.957143 2.115734 1.494489 1.483550 1.663386 1.426189 2.877804 2.372099 2.431533 2.452297 1.738187 1.652566 3.687964 1.961795 3.262067 2.729763 2.046157 2.391309 2.080839 2.783034 2.290690 2.550007 2.297263 2.248749 3.491211 3.001149 2.116875 3.031139 2.826106 2.721290 3.191825 2.368537 2.547015 3.128565 2.587922 2.438947 2.649037 3.196035 3.954137 3.739186 3.870922 3.972325 4.074941 4.128643 4.162183 16.515873 16.514345 16.514980 16.576587 16.516403 16.578768 34.831925 34.907563 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-0.24132 -0.20285 -0.29466 0.12482 0.01695 -0.10603 -0.15798 0.11165 0.09619 -0.08021 -0.13327 0.00348 0.00528 0.02902 -0.01250 0.04317 0.09962 -0.01072 -0.00945 -0.02451 -0.00566 -0.01105 -0.00326 -0.01507 0.00380 0.00239 0.00897 0.02068 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22396 0.97528 1.00932 1.10538 0.90230 1.80162 1.78401 1.80113 0.22680 0.22840 0.22749 0.91570 0.68825 0.90170 0.89130 0.57354 0.93188 0.74387 1.22396 0.97528 1.00933 1.10552 0.90172 1.79495 1.79072 1.80109 0.22738 0.22779 0.22749 0.82984 0.77499 0.90124 0.76812 0.69362 0.93086 1.15977 0.83027 0.89620 0.72382 0.93781 1.11416 0.87514 -0.11022 0.22215 0.27210 1.15975 0.83030 0.89194 0.72071 1.01070 1.03306 0.88989 0.03590 0.12043 0.28980 1.15978 0.83028 0.89547 0.71802 1.14347 0.90477 0.87770 0.23048 -0.16266 0.27406 1.15978 0.83025 0.89435 0.76136 0.88943 0.94949 1.06322 0.02498 0.12647 0.30642 1.15951 0.83069 0.89671 0.49425 1.02303 0.97442 1.00339 0.09317 0.16057 0.29294 1.16064 0.82937 0.97604 0.86136 0.86918 0.85824 0.89339 0.15989 0.16288 0.21365 1.17441 0.81430 0.79324 0.25986 0.85987 0.87993 0.80327 -0.02706 0.20257 0.20257 1.17443 0.81426 0.77942 0.48673 0.88370 0.85437 0.78794 0.21857 0.02466 0.21173 1.17442 0.81427 0.77874 0.48419 0.87571 0.86374 0.78806 0.15215 0.10141 0.21474 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl N N N N N N C C C 0.068063 0.072233 0.078790 0.017527 0.128633 -0.005741 0.071328 0.015358 0.037049 -0.235805 -0.247435 0.00000 4.57402159e-01 -1.86056759e-01 2.03633944e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1626 -0.4729 0.0518 1.2562 -79.3843 -81.4777 -72.6025 -0.0211 -0.0463 0.8470 -1.5628 -3.6562 5.2190 -0.0211 -0.0463 0.8470 108.4804 -4.9767 0.3585 17.7627 12.4425 -0.9199 32.9530 1.1476 0.8220 1.5322 -2049.9128 -1334.6778 -82.2392 160.5587 -22.9846 136.3467 59.0978 -19.1209 60.9165 -548.8518 -333.5602 -239.5125 20.9790 -6.8972 43.8868 0 -1362.1326324 8.22E-9 2.199E-4 -1.1619337,-2.7182889,3.8802226,-0.0157224,-0.0344496,0.6297458 C01 [X(C3Cl2N6)] 0.4574022 -0.1860568 0.0203634 @ 0.000021898 0.000021291 0.000069035 0.000010560 -0.000015783 -0.000059852 0.000140145 0.000094637 -0.000242158 0.000265042 0.000097374 -0.000027171 0.000060941 -0.000060679 0.000020242 0.000187698 -0.000075356 -0.000131505 -0.000536412 0.000358122 -0.000008800 0.000379288 -0.000261236 -0.000007774 -0.000428897 -0.000182281 0.000432990 -0.000175738 0.000247814 -0.000313984 0.000075476 -0.000223904 0.000268978 190.97829999999993 AuxInfo=1/0/N:10,11,9,1,2,8,5,4,3,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:11ClClN2N2N2N2N2N1C3C3C3/rB:;;;;;s6;s7;s3s4s6;s1s4s5;s2s3s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000035498 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3Cl2N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.97829999999993 0 1 AuxInfo=1/0/N:10,11,9,1,2,8,5,4,3,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:11ClClN2N2N2N2N2N1C3C3C3/rB:;;;;;s6;s7;s3s4s6;s1s4s5;s2s3s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9143.inp" -scrdir="/scratch/" chk=000035498-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035498 1 2 3 4 5 6 7 8 9 10 11 35 35 14 14 14 14 14 14 12 12 12 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 3 3 2 2 2 2 2 2 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000524 0.000217 0.007846 0.002499 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.081268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.6651409042 126 288 126 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 190.97829999999993 AuxInfo=1/0/N:10,11,9,1,2,8,5,4,3,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:11ClClN2N2N2N2N2N1C3C3C3/rB:;;;;;s6;s7;s3s4s6;s1s4s5;s2s3s5;/rC:;;;;;;;;;;; 0.000000 5.367643 0.000000 4.510344 2.682937 0.000000 2.686370 4.500298 2.438795 0.000000 2.689639 2.687060 2.426246 2.420270 0.000000 5.088918 5.021575 2.340606 2.402756 4.128156 0.000000 5.200388 6.180655 3.509764 2.690388 4.889522 1.279902 0.000000 5.773822 7.337899 4.676643 3.542020 5.884930 2.442102 1.174811 0.000000 3.943712 3.930655 1.368244 1.377397 2.724748 1.403990 2.305208 3.428956 0.000000 1.792454 3.922433 2.717911 1.350882 1.357460 3.588938 4.034277 4.883562 2.286791 0.000000 3.927357 1.790803 1.349920 2.709550 1.360882 3.546229 4.579954 5.701035 2.275986 2.271929 0.000000 C3Cl2N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 190.97829999999993 AuxInfo=1/0/N:10,11,9,1,2,8,5,4,3,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:11ClClN2N2N2N2N2N1C3C3C3/rB:;;;;;s6;s7;s3s4s6;s1s4s5;s2s3s5;/rC:;;;;;;;;;;; 0.9566729 0.5959861 0.3672181 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14090 LenC2= 2447 LenP2D= 8432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.26D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 120 120 120 120 120 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1361.91749632019 -1361.85399904679 0.063497273402 -1361.52039302374 0.333606023050 -1361.84755898562 -0.327165961881 -1361.96936601025 -0.121807024633 -1362.04509020204 -0.075724191793 -1362.09415868871 -0.049068486665 -1362.13100278697 -0.036844098260 -1362.13212117002 -0.001118383053 -1362.13246731761 -0.000346147584 -1362.13248390161 -0.000016584004 -1362.13248654035 -0.000002638737 -1362.13264609540 -0.000159555049 -1362.13264023913 0.000005856270 -1362.13264643971 -0.000006200584 -1362.13264646053 -0.000000020819 -1362.13264667199 -0.000000211465 -1362.13264669320 -0.000000021210 -1362.13264669405 -0.000000000845 -1362.13264669407 -0.000000000025 -1362.13264669406 0.000000000013 -1362.13264669 21 1.357827765272e+03 -4.607940611748e+03 1.192315058878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104041. IVT= 67912 IEndB= 67912 NGot= 939524096 MDV= 907444184 LenX= 907444184 LenY= 907427867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33039829. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.03D-14 2.78D-09 XBig12= 5.54D+02 1.69D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.03D-14 2.78D-09 XBig12= 6.00D+02 8.11D+00. 33 vectors produced by pass 2 Test12= 1.03D-14 2.78D-09 XBig12= 5.92D+00 3.90D-01. 33 vectors produced by pass 3 Test12= 1.03D-14 2.78D-09 XBig12= 1.99D-02 2.14D-02. 33 vectors produced by pass 4 Test12= 1.03D-14 2.78D-09 XBig12= 1.28D-05 5.47D-04. 18 vectors produced by pass 5 Test12= 1.03D-14 2.78D-09 XBig12= 4.57D-09 1.01D-05. 2 vectors produced by pass 6 Test12= 1.03D-14 2.78D-09 XBig12= 1.05D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 1.03D-14 2.78D-09 XBig12= 7.52D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 186 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.712 4.695 107.666 -0.043 -0.010 34.265 402.776 35.668 229.028 -0.274 -0.133 49.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT268.500S Fri May 5 14:16:11 2017 -100.74680 -100.74482 -14.21950 -14.14742 -14.12109 -14.07510 -14.07259 -14.07244 -10.08347 -10.07879 -10.07717 -9.22571 -9.22373 -7.05196 -7.04999 -7.03828 -7.03635 -7.03628 -7.03425 -1.11065 -1.02429 -0.97360 -0.91103 -0.89524 -0.81356 -0.80994 -0.72584 -0.64733 -0.59251 -0.57566 -0.51381 -0.49788 -0.47184 -0.47159 -0.44022 -0.43156 -0.38543 -0.38371 -0.36825 -0.32610 -0.31034 -0.30456 -0.30380 -0.29750 -0.28251 -0.27659 -0.27117 -0.14719 -0.13633 -0.13069 -0.07557 -0.06103 -0.02777 0.01120 0.03644 0.11382 0.14230 0.14445 0.17710 0.19129 0.20885 0.24131 0.24939 0.27652 0.29026 0.29048 0.30221 0.31037 0.33504 0.35001 0.36978 0.37959 0.37986 0.40440 0.43185 0.47877 0.48136 0.49206 0.49790 0.51597 0.52908 0.53491 0.54904 0.56443 0.60780 0.61510 0.63740 0.65553 0.66474 0.68145 0.68532 0.69290 0.70254 0.72180 0.74542 0.75683 0.78725 0.88432 0.96151 0.97423 1.10335 1.13391 1.27343 1.29280 1.33499 1.34289 1.43221 5.82982 5.84236 5.84994 5.85948 5.86491 5.86996 8.71282 8.84864 22.32541 22.36268 22.36647 31.11478 31.41432 31.43812 31.44387 31.45574 31.46885 217.60656 217.76305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl N N N N N N C C C 0.068094 0.072327 0.078812 0.017548 0.128634 -0.005737 0.071382 0.015344 0.037004 -0.235829 -0.247579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl N N N N N N C C C 0.068094 0.072327 0.078812 0.017548 0.128634 -0.005737 0.071382 0.015344 0.037004 -0.235829 -0.247579 0.00000 4.93410374e-01 -2.35336884e-02 3.86684100e-04 1.63711816e+02 4.69526516e+00 1.07666098e+02 -4.28788502e-02 -9.71159357e-03 3.42651823e+01 -0.0023 -0.0014 0.0014 2.3765 5.4138 7.3020 74.8901 98.6032 143.0339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.8874 98.6029 143.0329 160.0957 196.6132 208.9036 269.9377 378.4313 428.3641 453.1978 485.9377 498.6276 625.2895 658.3613 661.1498 788.4586 795.2623 860.9067 883.1419 1141.1114 1187.4715 1195.5769 1228.9854 1395.3640 1412.2971 1447.1743 2076.9391 15.0521 16.2327 15.9271 14.4216 25.0614 14.0138 17.3392 25.5053 17.8209 14.2928 14.0023 13.6254 12.3692 13.7758 12.3167 12.7500 13.6968 13.7384 13.9255 13.1097 12.8863 12.3813 12.7792 12.9166 12.7569 12.8705 13.9963 0.0497 0.0930 0.1920 0.2178 0.5708 0.3603 0.7444 2.1521 1.9267 1.7296 1.9481 1.9960 2.8494 3.5180 3.1721 4.6700 5.1038 5.9993 6.3991 10.0577 10.7059 10.4273 11.3723 14.8175 14.9916 15.8814 35.5721 0.0563 0.0590 0.0808 0.0541 0.0296 0.3308 0.2558 3.5763 7.0400 1.2677 1.8210 0.2559 0.0055 27.1138 1.3645 8.6233 159.0799 42.4653 17.2345 2.6942 166.5090 185.9350 81.4029 565.2751 146.3345 1116.7384 406.1000 17 17 7 7 7 7 7 7 6 6 6 0.00 0.00 0.02 0.00 0.00 0.25 0.00 0.00 -0.37 0.00 0.00 -0.23 0.00 0.00 0.05 0.00 0.00 -0.43 0.00 0.00 0.11 0.00 0.00 0.64 0.00 0.00 -0.36 0.00 0.00 -0.07 0.00 0.00 -0.09 0.27 -0.15 0.00 -0.10 0.08 0.00 -0.08 -0.13 0.00 0.01 -0.20 0.00 0.04 -0.05 0.00 0.01 -0.12 0.00 -0.14 0.24 0.00 -0.27 0.77 0.00 -0.06 -0.19 0.00 0.07 -0.13 0.00 -0.04 -0.05 0.00 0.00 0.00 0.28 0.00 0.00 0.19 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2.981 41.631 0.889 2.981 31.707 32.312 26.295 24.770 1 0.599 1.966 4.021 2 0.604 1.950 3.482 3 0.616 1.910 2.763 4 0.622 1.891 2.549 5 0.636 1.845 2.165 6 0.642 1.827 2.053 7 0.674 1.729 1.597 8 0.749 1.516 1.045 9 0.790 1.408 0.864 10 0.812 1.354 0.786 11 0.842 1.281 0.694 12 0.854 1.253 0.662 0.104425e-03 -3.981194 -9.167038 0.523356e+17 16.718797 38.496453 0.535012e-18 -18.271636 -42.071997 1 0.275215e+01 0.439672 1.012383 2 0.208191e+01 0.318463 0.733288 3 0.142043e+01 0.152419 0.350958 4 0.126274e+01 0.101315 0.233286 5 0.101545e+01 0.006660 0.015335 6 0.951172e+00 -0.021741 -0.050060 7 0.715972e+00 -0.145104 -0.334115 8 0.478300e+00 -0.320300 -0.737517 9 0.407272e+00 -0.390115 -0.898273 10 0.377410e+00 -0.423186 -0.974422 11 0.342416e+00 -0.465446 -1.071729 12 0.330012e+00 -0.481470 -1.108626 0.268136e+03 2.428355 5.591494 1 0.329720e+01 0.518145 1.193074 2 0.264111e+01 0.421787 0.971201 3 0.200586e+01 0.302301 0.696073 4 0.185813e+01 0.269076 0.619571 5 0.163188e+01 0.212687 0.489731 6 0.157458e+01 0.197166 0.453991 7 0.137328e+01 0.137759 0.317201 8 0.119193e+01 0.076252 0.175576 9 0.114488e+01 0.058760 0.135300 10 0.112645e+01 0.051712 0.119070 11 0.110601e+01 0.043759 0.100759 12 0.109909e+01 0.041033 0.094482 0.100000e+01 0.000000 0.000000 0.102905e+09 8.012435 18.449314 0.189674e+07 6.278007 14.455645 000035498 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2541 -0.0598 0.0010 1.2556 -78.7623 -81.1563 -72.5223 -1.1143 0.0033 0.0121 -1.2820 -3.6760 4.9580 -1.1143 0.0033 0.0121 -17.6454 23.6555 -0.0175 2.6456 -14.8965 0.0523 0.7253 0.5484 -0.0318 -0.0138 -2105.8274 -1238.5878 -70.5881 17.8852 0.3921 12.1221 0.1442 -0.0020 0.0370 -527.5453 -337.0067 -219.0535 0.0348 -0.0158 0.5734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1362.1326467 4.359E-9 2.167E-4 0.0450032 0.0543252 C01 [X(C3Cl2N6)] 0.4571978 -0.1859127 0.020358 -0.2060995 -0.2516788 0.0221587 -0.3428568 -0.7680498 0.0656924 0.030578 0.0659576 -0.0408551 -0.4410525 0.4348549 -0.0431303 0.4419305 -0.584155 0.0542908 -0.0428853 0.0535072 -0.036411 -1.6423203 0.4697906 -0.0543355 0.3723003 -0.6352816 0.0513428 -0.0447742 0.0503316 -0.1282841 -1.3592592 -0.3313473 0.0218481 -0.5939854 -0.7797102 0.0569927 0.0474721 0.0600007 -0.121602 -0.6439336 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